CONVERGENCE RATES OF SUPERCELL CALCULATIONS IN THE REDUCED HARTREE-FOCK MODEL

被引：6

作者：

Gontier, David ^{[1
,2
]}

Lahbabi, Salma ^{[3
]}

机构：

[1] Univ Paris Est, Ecole Ponts, F-77455 Marne La Vallee, France

[2] INRIA, F-77455 Marne La Vallee, France

[3] Univ Hassan II Casablanca, ENSEM, Km 7 Route El Jadida,BP 8118, Casablanca, Morocco

来源：

ESAIM-MATHEMATICAL MODELLING AND NUMERICAL ANALYSIS | 2016年 / 50卷 / 05期

关键词：

Reduced Hartree-Fock; supercell model; Riemann sums; analytic functions; ENERGY; BLOCH;

D O I：

10.1051/m2an/2015084

中图分类号：

O29 [应用数学];

学科分类号：

070104 ;

摘要：

This article is concerned with the numerical simulations of perfect crystals. We study the rate of convergence of the reduced Hartree-Fock (rHF) model in a supercell towards the periodic rHF model in the whole space. We prove that, whenever the crystal is an insulator or a semi-conductor, the supercell energy per unit cell converges exponentially fast towards the periodic rHF energy per unit cell, with respect to the size of the supercell.

引用

页码：1403 / 1424

页数：22

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